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3-Alpha-Hydroxy-7-Keto-5Beta-Cholanic Acid

CAT: 0127-OR1029775-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1029775-01Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4651-67-6
Synonyms
(4R) -4-[ (3R,5S,8R,9S,10S,13R,14S,17R) -3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Purity
98%
Smiles
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C

Chemical Information

7-Ketolithocholic acid

7-oxolithocholic acid is a bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is an oxo-5beta-cholanic acid, a bile acid, a monohydroxy-5beta-cholanic acid and a 3alpha-hydroxy steroid. It is functionally related to a lithocholic acid. It is a conjugate acid of a 7-oxolithocholate.

CAS Number4651-67-6
PubChem CID444262
IUPAC Name(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC24H38O4
Molecular Weight390.6
XLogP4.6
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity645
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1
InChIKey
DXOCDBGWDZAYRQ-AURDAFMXSA-N
Chemical Structure
2D Structure
2D structure of 7-Ketolithocholic acid
CAS: 4651-67-6
CID: 444262
Formula: C24H38O4
MW: 390.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.6
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass390.27700969
Monoisotopic Mass390.27700969
Topological Polar Surface Area74.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity645
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
sc-2893763alpha-Hydroxy-7-oxo-5beta-cholanic Acid
sc-2174567-Keto-3α,12α-dihydroxy-5α-cholanic Acid
sc-2164773-Keto-7α,12α-dihydroxy-5α-cholanic Acid
TRC-C431438-2.5MG5Beta-Cholanic Acid-3Alpha,6Beta-diol
167902Lithocholic acid (3alpha-Hydroxy-5beta-cholan-24-oic acid, 3alpha-Hydroxy-5beta-cholanic acid, 5beta-Cholan-24-oic acid-3alpha-ol, LCA) discontinued
TRC-K188550-50MG7-Keto-3alpha,12alpha-dihydroxy-5alpha-cholanic Acid
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TRC-T795105-25MG3alpha,6alpha,7alpha-Trihydroxy-5beta-cholanic Acid
TRC-T795110-200MG1beta,3alpha,7beta-Trihydroxy-5beta-cholanic Acid
K1885003-Keto-7Alpha,12Alpha-dihydroxy-5Alpha-cholanic Acid

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